22,25-diphenyl-19,28-bis(2,4,6-trimethylphenyl)-14,22,25,33-tetraza-15,32-diboratridecacyclo[22.20.1.12,15.13,7.133,40.08,13.016,21.026,31.032,45.034,39.014,48.023,47.044,46]octatetraconta-1(45),2(47),3,5,7(48),8,10,12,16(21),17,19,23,26(31),27,29,34,36,38,40(46),41,43-henicosaene

C72H52B2N4 — CID 168775773

About 22,25-diphenyl-19,28-bis(2,4,6-trimethylphenyl)-14,22,25,33-tetraza-15,32-diboratridecacyclo[22.20.1.12,15.13,7.133,40.08,13.016,21.026,31.032,45.034,39.014,48.023,47.044,46]octatetraconta-1(45),2(47),3,5,7(48),8,10,12,16(21),17,19,23,26(31),27,29,34,36,38,40(46),41,43-henicosaene

22,25-diphenyl-19,28-bis(2,4,6-trimethylphenyl)-14,22,25,33-tetraza-15,32-diboratridecacyclo[22.20.1.12,15.13,7.133,40.08,13.016,21.026,31.032,45.034,39.014,48.023,47.044,46]octatetraconta-1(45),2(47),3,5,7(48),8,10,12,16(21),17,19,23,26(31),27,29,34,36,38,40(46),41,43-henicosaene (PubChem CID 168775773) has the molecular formula C72H52B2N4 and a molecular weight of 994.86 g/mol. Its IUPAC name is 22,25-diphenyl-19,28-bis(2,4,6-trimethylphenyl)-14,22,25,33-tetraza-15,32-diboratridecacyclo[22.20.1.12,15.13,7.133,40.08,13.016,21.026,31.032,45.034,39.014,48.023,47.044,46]octatetraconta-1(45),2(47),3,5,7(48),8,10,12,16(21),17,19,23,26(31),27,29,34,36,38,40(46),41,43-henicosaene.

Molecular Properties

• Compound Name: 22,25-diphenyl-19,28-bis(2,4,6-trimethylphenyl)-14,22,25,33-tetraza-15,32-diboratridecacyclo[22.20.1.12,15.13,7.133,40.08,13.016,21.026,31.032,45.034,39.014,48.023,47.044,46]octatetraconta-1(45),2(47),3,5,7(48),8,10,12,16(21),17,19,23,26(31),27,29,34,36,38,40(46),41,43-henicosaene
• PubChem CID: 168775773
• Molecular Formula: C72H52B2N4
• Molecular Weight: 994.86 g/mol
• Exact Mass: 994.44
• IUPAC Name: 22,25-diphenyl-19,28-bis(2,4,6-trimethylphenyl)-14,22,25,33-tetraza-15,32-diboratridecacyclo[22.20.1.12,15.13,7.133,40.08,13.016,21.026,31.032,45.034,39.014,48.023,47.044,46]octatetraconta-1(45),2(47),3,5,7(48),8,10,12,16(21),17,19,23,26(31),27,29,34,36,38,40(46),41,43-henicosaene
• SMILES: Cc1cc(C)c(-c2ccc3c(c2)N(c2ccccc2)c2c4c(c5c6c2N(c2ccccc2)c2cc(-c7c(C)cc(C)cc7C)ccc2B6n2c6ccccc6c6cccc-5c62)-c2cccc5c6ccccc6n(c25)B34)c(C)c1
• InChI: InChI=1S/C72H52B2N4/c1-41-35-43(3)63(44(4)36-41)47-31-33-57-61(39-47)75(49-19-9-7-10-20-49)71-67-65(55-27-17-25-53-51-23-13-15-29-59(51)77(69(53)55)73(57)67)66-56-28-18-26-54-52-24-14-16-30-60(52)78(70(54)56)74-58-34-32-48(64-45(5)37-42(2)38-46(64)6)40-62(58)76(72(71)68(66)74)50-21-11-8-12-22-50/h7-40H,1-6H3
• InChIKey: BVWARZHCJZLJFE-UHFFFAOYSA-N
• XLogP: 15.92
• TPSA: 16.34 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 78
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	994.86
LogP ≤ 5	15.92
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 22,25-diphenyl-19,28-bis(2,4,6-trimethylphenyl)-14,22,25,33-tetraza-15,32-diboratridecacyclo[22.20.1.12,15.13,7.133,40.08,13.016,21.026,31.032,45.034,39.014,48.023,47.044,46]octatetraconta-1(45),2(47),3,5,7(48),8,10,12,16(21),17,19,23,26(31),27,29,34,36,38,40(46),41,43-henicosaene?

The IUPAC name of 22,25-diphenyl-19,28-bis(2,4,6-trimethylphenyl)-14,22,25,33-tetraza-15,32-diboratridecacyclo[22.20.1.12,15.13,7.133,40.08,13.016,21.026,31.032,45.034,39.014,48.023,47.044,46]octatetraconta-1(45),2(47),3,5,7(48),8,10,12,16(21),17,19,23,26(31),27,29,34,36,38,40(46),41,43-henicosaene (CID 168775773) is 22,25-diphenyl-19,28-bis(2,4,6-trimethylphenyl)-14,22,25,33-tetraza-15,32-diboratridecacyclo[22.20.1.12,15.13,7.133,40.08,13.016,21.026,31.032,45.034,39.014,48.023,47.044,46]octatetraconta-1(45),2(47),3,5,7(48),8,10,12,16(21),17,19,23,26(31),27,29,34,36,38,40(46),41,43-henicosaene.

What is the SMILES notation for 22,25-diphenyl-19,28-bis(2,4,6-trimethylphenyl)-14,22,25,33-tetraza-15,32-diboratridecacyclo[22.20.1.12,15.13,7.133,40.08,13.016,21.026,31.032,45.034,39.014,48.023,47.044,46]octatetraconta-1(45),2(47),3,5,7(48),8,10,12,16(21),17,19,23,26(31),27,29,34,36,38,40(46),41,43-henicosaene?

The canonical SMILES for 22,25-diphenyl-19,28-bis(2,4,6-trimethylphenyl)-14,22,25,33-tetraza-15,32-diboratridecacyclo[22.20.1.12,15.13,7.133,40.08,13.016,21.026,31.032,45.034,39.014,48.023,47.044,46]octatetraconta-1(45),2(47),3,5,7(48),8,10,12,16(21),17,19,23,26(31),27,29,34,36,38,40(46),41,43-henicosaene is Cc1cc(C)c(-c2ccc3c(c2)N(c2ccccc2)c2c4c(c5c6c2N(c2ccccc2)c2cc(-c7c(C)cc(C)cc7C)ccc2B6n2c6ccccc6c6cccc-5c62)-c2cccc5c6ccccc6n(c25)B34)c(C)c1.

What is the InChIKey of 22,25-diphenyl-19,28-bis(2,4,6-trimethylphenyl)-14,22,25,33-tetraza-15,32-diboratridecacyclo[22.20.1.12,15.13,7.133,40.08,13.016,21.026,31.032,45.034,39.014,48.023,47.044,46]octatetraconta-1(45),2(47),3,5,7(48),8,10,12,16(21),17,19,23,26(31),27,29,34,36,38,40(46),41,43-henicosaene?

The InChIKey is BVWARZHCJZLJFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C72H52B2N4/c1-41-35-43(3)63(44(4)36-41)47-31-33-57-61(39-47)75(49-19-9-7-10-20-49)71-67-65(55-27-17-25-53-51-23-13-15-29-59(51)77(69(53)55)73(57)67)66-56-28-18-26-54-52-24-14-16-30-60(52)78(70(54)56)74-58-34-32-48(64-45(5)37-42(2)38-46(64)6)40-62(58)76(72(71)68(66)74)50-21-11-8-12-22-50/h7-40H,1-6H3.

What are the key properties of 22,25-diphenyl-19,28-bis(2,4,6-trimethylphenyl)-14,22,25,33-tetraza-15,32-diboratridecacyclo[22.20.1.12,15.13,7.133,40.08,13.016,21.026,31.032,45.034,39.014,48.023,47.044,46]octatetraconta-1(45),2(47),3,5,7(48),8,10,12,16(21),17,19,23,26(31),27,29,34,36,38,40(46),41,43-henicosaene?

22,25-diphenyl-19,28-bis(2,4,6-trimethylphenyl)-14,22,25,33-tetraza-15,32-diboratridecacyclo[22.20.1.12,15.13,7.133,40.08,13.016,21.026,31.032,45.034,39.014,48.023,47.044,46]octatetraconta-1(45),2(47),3,5,7(48),8,10,12,16(21),17,19,23,26(31),27,29,34,36,38,40(46),41,43-henicosaene has a molecular weight of 994.86 g/mol, XLogP of 15.92, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 22,25-diphenyl-19,28-bis(2,4,6-trimethylphenyl)-14,22,25,33-tetraza-15,32-diboratridecacyclo[22.20.1.12,15.13,7.133,40.08,13.016,21.026,31.032,45.034,39.014,48.023,47.044,46]octatetraconta-1(45),2(47),3,5,7(48),8,10,12,16(21),17,19,23,26(31),27,29,34,36,38,40(46),41,43-henicosaene is sourced from PubChem (CID 168775773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).